(2S)-2-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]pentanedioic acid

C26H27B2N3O11 — CID 170523680

About (2S)-2-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]pentanedioic acid

(2S)-2-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]pentanedioic acid (PubChem CID 170523680) has the molecular formula C26H27B2N3O11 and a molecular weight of 579.14 g/mol. Its IUPAC name is (2S)-2-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]pentanedioic acid
• PubChem CID: 170523680
• Molecular Formula: C26H27B2N3O11
• Molecular Weight: 579.14 g/mol
• Exact Mass: 579.18
• IUPAC Name: (2S)-2-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]pentanedioic acid
• SMILES: O=C(O)CC[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc3c(c2)B(O)OC3)CN1C(=O)c1ccc2c(c1)B(O)OC2)C(=O)O
• InChI: InChI=1S/C26H27B2N3O11/c32-22(33)6-5-20(26(37)38)30-24(35)21-9-17(29-23(34)13-1-3-15-11-41-27(39)18(15)7-13)10-31(21)25(36)14-2-4-16-12-42-28(40)19(16)8-14/h1-4,7-8,17,20-21,39-40H,5-6,9-12H2,(H,29,34)(H,30,35)(H,32,33)(H,37,38)/t17-,20+,21+/m1/s1
• InChIKey: YXPPLIOVMJQBKC-QMMLZNLJSA-N
• XLogP: -2.43
• TPSA: 212.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.14
LogP ≤ 5	-2.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]pentanedioic acid (CID 170523680) is (2S)-2-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc3c(c2)B(O)OC3)CN1C(=O)c1ccc2c(c1)B(O)OC2)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]pentanedioic acid?

The InChIKey is YXPPLIOVMJQBKC-QMMLZNLJSA-N. The full InChI is InChI=1S/C26H27B2N3O11/c32-22(33)6-5-20(26(37)38)30-24(35)21-9-17(29-23(34)13-1-3-15-11-41-27(39)18(15)7-13)10-31(21)25(36)14-2-4-16-12-42-28(40)19(16)8-14/h1-4,7-8,17,20-21,39-40H,5-6,9-12H2,(H,29,34)(H,30,35)(H,32,33)(H,37,38)/t17-,20+,21+/m1/s1.

What are the key properties of (2S)-2-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]pentanedioic acid?

(2S)-2-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]pentanedioic acid has a molecular weight of 579.14 g/mol, XLogP of -2.43, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,4R)-1-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]pyrrolidine-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 170523680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).